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Human Metabolome Database Version 3.5

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Showing metabocard for trans-Hex-2-enoic acid (HMDB10719)

Record Information
Version 3.5
Creation Date 2008-10-15 06:12:16 -0600
Update Date 2013-05-13 17:04:50 -0600
HMDB ID HMDB10719
Secondary Accession Numbers None
Metabolite Identification
Common Name trans-Hex-2-enoic acid
Description trans-Hex-2-enoic acid is fatty acid formed by the action of fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in the pathway, fatty acid biosynthesis. Specifically, it is the product of reaction between (R)-3-Hydroxyhexanoic acid and fatty-acid Synthase.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
    Chemical Formula C6H10O2
    Average Molecular Weight 114.1424
    Monoisotopic Molecular Weight 114.068079564
    IUPAC Name (2E)-hex-2-enoic acid
    Traditional IUPAC Name 2-hexenoic acid
    CAS Registry Number Not Available
    SMILES CCC\C=C\C(O)=O
    InChI Identifier InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
    InChI Key NIONDZDPPYHYKY-SNAWJCMRSA-N
    Chemical Taxonomy
    Kingdom Organic Compounds
    Super Class Lipids
    Class Fatty Acids and Conjugates
    Sub Class Unsaturated Fatty Acids
    Other Descriptors
    • Aliphatic Acyclic Compounds
    • Organic Compounds
    • Straight Chain Fatty Acids
    • Unsaturated fatty acids(Lipidmaps)
    Substituents
    • Acyclic Alkene
    • Allyl Alcohol
    • Carboxylic Acid
    • Enone
    Direct Parent Unsaturated Fatty Acids
    Ontology
    Status Expected and Not Quantified
    Origin
    • Endogenous
    • Food
    Biofunction
    • Cell signaling
    • Fuel and energy storage
    • Fuel or energy source
    • Membrane integrity/stability
    Application
    • Nutrients
    • Stabilizers
    • Surfactants and Emulsifiers
    Cellular locations
    • Extracellular
    • Membrane
    Physical Properties
    State Solid
    Experimental Properties
    Property Value Reference
    Melting Point Not Available Not Available
    Boiling Point Not Available Not Available
    Water Solubility Not Available Not Available
    LogP Not Available Not Available
    Predicted Properties
    Property Value Source
    Water Solubility 6.16 g/L ALOGPS
    LogP 1.80 ALOGPS
    LogP 1.81 ChemAxon
    LogS -1.27 ALOGPS
    pKa (strongest acidic) 5.13 ChemAxon
    Hydrogen Acceptor Count 2 ChemAxon
    Hydrogen Donor Count 1 ChemAxon
    Polar Surface Area 37.3 A2 ChemAxon
    Rotatable Bond Count 3 ChemAxon
    Refractivity 32.17 ChemAxon
    Polarizability 12.35 ChemAxon
    Formal Charge 0 ChemAxon
    Physiological Charge -1 ChemAxon
    Spectra
    Not Available
    Biological Properties
    Cellular Locations
    • Extracellular
    • Membrane
    Biofluid Locations Not Available
    Tissue Location Not Available
    Pathways
    Name SMPDB Link KEGG Link
    Fatty Acid Biosynthesis SMP00456 Not Available
    Normal Concentrations
    Not Available
    Abnormal Concentrations
    Not Available
    Associated Disorders and Diseases
    Disease References None
    Associated OMIM IDs None
    DrugBank ID Not Available
    Phenol Explorer Compound ID Not Available
    Phenol Explorer Metabolite ID Not Available
    FoodDB ID FDB027869
    KNApSAcK ID Not Available
    Chemspider ID 4445834 Link_out
    KEGG Compound ID Not Available
    BioCyc ID Not Available
    BiGG ID Not Available
    Wikipedia Link Not Available
    NuGOwiki Link HMDB10719 Link_out
    Metagene Link HMDB10719 Link_out
    METLIN ID Not Available
    PubChem Compound 5282707 Link_out
    PDB ID Not Available
    ChEBI ID Not Available
    References
    Synthesis Reference Not Available
    Material Safety Data Sheet (MSDS) Not Available
    General References Not Available